XSURF, minimal basis and heavy elements

[Lukáš Félix Pašteka]

Dear all,

I noticed that XSURF is switching between the user-defined basis and a minimal basis (MINI up to Ca or SVP beyond) when calculating individual grid points. However, SVP basis is not defined for elements beyond Rn (Z=86), and thus calculations for heavy elements crash with an error such as:  

Cannot find default basis SVP for atom Fr

Is there a way prevent this or to explicitly define an alternative to the SVP basis?

Am I correct to assume the use of minimal basis set is in the (pre)screening? 

Trying to turn this off via skip=0 and skipcrit=0 did not help.

Any tips are appreciated!

Cheers

Lukas

[rauhut]

Dear Lukas,

actually, you are right. The MINI or SVP basis sets are internally used within XSURF to determine symmetry elements etc. Unfortunately, these basis sets are hard coded and there is no option to change them in the input. It might be that switching off symmetry in the XSURF calculation (MPG=1) helps, but I am not sure if these bases are only used for this purpose. The calculation may then simply die somewhere else, but I would give it a try.

Best,

    Guntram

[Yan Carlos Llamarét Gómez]

Hello everyone. I am working on constructing the CsAr potential energy curve; one already exists, but I need to improve it for my work because the current version has several shortcomings. I have already calculated the new points using Molpro, and now I need to handle the spin-orbit coupling. Could you please help me with a script for this? It is an area I am not very familiar with. Regards, and I look forward to your help.